Information card for entry 1502886

Structure parameters

• Formula: C19 H17 N O2
• Calculated formula: C19 H17 N O2
• SMILES: O=C1[C@](CCC1)(CCC(=O)c1ccc2ccccc2c1)C#N
• Title of publication: Catalytic asymmetric conjugate addition of alpha-cyanoketones for the construction of a quaternary stereogenic center.
• Authors of publication: Kawato, Yuji; Takahashi, Noriko; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1484 - 1487
• a: 7.55942 ± 0.00017 Å
• b: 11.8178 ± 0.0003 Å
• c: 33.4709 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2990.15 ± 0.12 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No